#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:09:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179233 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/53/4315315.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4315315
loop_
_publ_author_name
'Dmitri V. Konarev'
'Salavat S. Khasanov'
'Guzeliya R. Mukhamadieva'
'Leokadia V. Zorina'
'Akihiro Otsuka'
'Hideki Yamochi'
'Gunzi Saito'
'Rimma N. Lyubovskaya'
_publ_contact_author_address
;
Institute of Problems of Chemical Physics, RAS,
Chernogolovka, 142432, Russia
;
_publ_contact_author_email       konarev@icp.ac.ru
_publ_contact_author_name        'Konarev, Dmitri V.'
_publ_section_title
;
 Magnetic and Structural Transitions at Dimerization of C60. -in Ionic
 Fullerene Complexes with Metalloporphyrins:
 {(TMP+)2.MIITPP}.(C60-)2.(C6H4Cl2)2.(C6H5CN)2 (M = Zn and Mn)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3881
_journal_page_last               3887
_journal_paper_doi               10.1021/ic100061e
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety
'(C60)2, C44 H28 N4 Mn1, (C7 H17 N2)2, (C6 H4 CL2)2, (C7 H5 N1)2'
_chemical_formula_sum            'C204 H80 Cl4 Mn N10'
_chemical_formula_weight         2867.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Tue Dec 15 15:27:26 2009'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.348(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.5555(19)
_cell_length_b                   15.3559(11)
_cell_length_c                   30.951(2)
_cell_measurement_reflns_used    15366
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      29.6773
_cell_measurement_theta_min      2.8096
_cell_volume                     12725.0(16)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_molecular_graphics    'WinGX (L.J. Farrugia, 1999)'
_computing_publication_material  'WinGX (L.J. Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (A. Altomare et al, 1993)'
_diffrn_ambient_temperature      270(2)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            85067
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5868
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1350
_refine_ls_number_reflns         15450
_refine_ls_number_restraints     2266
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1669P)²+0.0315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2384
_refine_ls_wR_factor_ref         0.2743
_reflns_number_gt                8103
_reflns_number_total             15450
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic100061e_si_003.cif
_cod_data_source_block           MnTPP_C60_TMP_270K
_cod_original_cell_volume        12725.1(15)
_cod_database_code               4315315
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn -0.01689(2) 0.10725(4) 0.24064(3) 0.0447(2) Uani 0.50 1 d PU . .
N1 N 0.0000 -0.02690(16) 0.2500 0.0496(6) Uani 1 2 d SU . .
N2 N 0.0000 0.23982(16) 0.2500 0.0481(6) Uani 1 2 d SU . .
N3 N 0.02127(7) 0.10599(11) 0.19176(7) 0.0467(4) Uani 1 1 d U . .
C101 C 0.00823(7) -0.16906(13) 0.23200(8) 0.0403(5) Uani 1 1 d U . .
H101 H 0.0154 -0.2184 0.2174 0.048 Uiso 1 1 calc R . .
C102 C 0.01284(8) -0.08012(14) 0.22006(8) 0.0411(5) Uani 1 1 d U . .
C103 C 0.02710(8) -0.05267(14) 0.18279(8) 0.0427(5) Uani 1 1 d U . .
C104 C 0.03004(8) 0.03436(14) 0.16941(8) 0.0432(5) Uani 1 1 d U . .
C105 C 0.04146(8) 0.06210(15) 0.12973(8) 0.0463(5) Uani 1 1 d U . .
H105 H 0.0488 0.0258 0.1085 0.056 Uiso 1 1 calc R . .
C106 C 0.03964(8) 0.14984(15) 0.12870(8) 0.0456(5) Uani 1 1 d U . .
H106 H 0.0454 0.1861 0.1066 0.055 Uiso 1 1 calc R . .
C107 C 0.02723(8) 0.17783(14) 0.16799(8) 0.0435(5) Uani 1 1 d U . .
C108 C 0.02216(8) 0.26429(14) 0.18024(8) 0.0428(5) Uani 1 1 d U . .
C109 C 0.00966(8) 0.29247(14) 0.21832(8) 0.0418(5) Uani 1 1 d U . .
C110 C 0.00602(8) 0.38161(13) 0.23080(8) 0.0434(5) Uani 1 1 d U . .
H110 H 0.0111 0.4310 0.2150 0.052 Uiso 1 1 calc R . .
C111 C 0.04079(8) -0.12351(14) 0.15640(8) 0.0433(5) Uani 1 1 d U . .
C112 C 0.00644(9) -0.18654(16) 0.13303(8) 0.0532(6) Uani 1 1 d U . .
H112 H -0.0272 -0.1814 0.1307 0.064 Uiso 1 1 calc R . .
C113 C 0.02151(11) -0.25677(18) 0.11329(10) 0.0672(7) Uani 1 1 d U . .
H113 H -0.0017 -0.3000 0.0982 0.081 Uiso 1 1 calc R . .
C114 C 0.07044(12) -0.26383(18) 0.11557(10) 0.0671(7) Uani 1 1 d U . .
H114 H 0.0804 -0.3119 0.1020 0.081 Uiso 1 1 calc R . .
C115 C 0.10454(11) -0.20121(17) 0.13744(10) 0.0613(6) Uani 1 1 d U . .
H115 H 0.1377 -0.2055 0.1384 0.074 Uiso 1 1 calc R . .
C116 C 0.08992(9) -0.13192(15) 0.15795(8) 0.0493(5) Uani 1 1 d U . .
H116 H 0.1135 -0.0894 0.1733 0.059 Uiso 1 1 calc R . .
C117 C 0.03258(9) 0.33513(14) 0.15140(8) 0.0479(5) Uani 1 1 d U . .
C118 C -0.00399(12) 0.39180(18) 0.12660(12) 0.0720(8) Uani 1 1 d U . .
H118 H -0.0372 0.3831 0.1249 0.086 Uiso 1 1 calc R . .
C119 C 0.00763(17) 0.4618(2) 0.10396(14) 0.0980(11) Uani 1 1 d U . .
H119 H -0.0176 0.5004 0.0869 0.118 Uiso 1 1 calc R . .
C120 C 0.05642(18) 0.4749(2) 0.10653(14) 0.0979(11) Uani 1 1 d U . .
H120 H 0.0646 0.5231 0.0919 0.118 Uiso 1 1 calc R . .
C121 C 0.09242(14) 0.4178(2) 0.13032(13) 0.0845(9) Uani 1 1 d U . .
H121 H 0.1254 0.4257 0.1312 0.101 Uiso 1 1 calc R . .
C122 C 0.08121(10) 0.34871(18) 0.15321(10) 0.0606(6) Uani 1 1 d U . .
H122 H 0.1067 0.3104 0.1702 0.073 Uiso 1 1 calc R . .
N4 N -0.10740(8) 0.12548(16) 0.19501(8) 0.0629(5) Uani 1 1 d U . .
N5 N -0.12430(8) 0.04931(15) 0.10451(8) 0.0619(5) Uani 1 1 d U . .
C201 C -0.11114(11) -0.00195(18) 0.14846(11) 0.0689(7) Uani 1 1 d U . .
H20A H -0.1261 -0.0600 0.1415 0.083 Uiso 1 1 calc R . .
H20B H -0.0748 -0.0092 0.1614 0.083 Uiso 1 1 calc R . .
C202 C -0.10407(11) 0.1390(2) 0.11688(11) 0.0741(7) Uani 1 1 d U . .
H20C H -0.1151 0.1757 0.0892 0.089 Uiso 1 1 calc R . .
H20D H -0.0675 0.1368 0.1280 0.089 Uiso 1 1 calc R . .
C203 C -0.12846(11) 0.03993(19) 0.18346(10) 0.0676(7) Uani 1 1 d U . .
H20E H -0.1650 0.0441 0.1715 0.081 Uiso 1 1 calc R . .
H20F H -0.1187 0.0038 0.2113 0.081 Uiso 1 1 calc R . .
C204 C -0.12069(12) 0.17917(18) 0.15302(12) 0.0748(7) Uani 1 1 d U . .
H20G H -0.1053 0.2367 0.1610 0.090 Uiso 1 1 calc R . .
H20H H -0.1570 0.1872 0.1407 0.090 Uiso 1 1 calc R . .
C205 C -0.12673(12) 0.1675(3) 0.22788(13) 0.1024(12) Uani 1 1 d U . .
H20I H -0.1180 0.1328 0.2558 0.154 Uiso 1 1 calc R . .
H20J H -0.1628 0.1724 0.2143 0.154 Uiso 1 1 calc R . .
H20K H -0.1122 0.2251 0.2353 0.154 Uiso 1 1 calc R . .
C206 C -0.10038(14) 0.0066(3) 0.07391(14) 0.1113(13) Uani 1 1 d U . .
H20L H -0.1086 0.0389 0.0453 0.167 Uiso 1 1 calc R . .
H20M H -0.1126 -0.0526 0.0673 0.167 Uiso 1 1 calc R . .
H20N H -0.0644 0.0057 0.0893 0.167 Uiso 1 1 calc R . .
C207 C -0.17951(10) 0.0497(2) 0.07886(11) 0.0742(8) Uani 1 1 d U . .
H20O H -0.1875 0.0928 0.0545 0.111 Uiso 1 1 calc R . .
H20P H -0.1968 0.0639 0.0999 0.111 Uiso 1 1 calc R . .
H20Q H -0.1900 -0.0074 0.0656 0.111 Uiso 1 1 calc R . .
C301 C 0.35614(15) 0.2692(3) 0.11838(16) 0.0765(7) Uani 0.790(3) 1 d PDU A 1
C302 C 0.37090(16) 0.1919(3) 0.09966(16) 0.0792(9) Uani 0.790(3) 1 d PDU A 1
C303 C 0.40520(14) 0.1438(3) 0.13696(16) 0.0740(10) Uani 0.790(3) 1 d PDU A 1
C304 C 0.41277(13) 0.1912(3) 0.17922(15) 0.0677(9) Uani 0.790(3) 1 d PDU A 1
C305 C 0.38253(15) 0.2683(3) 0.16785(16) 0.0722(8) Uani 0.790(3) 1 d PDU A 1
C306 C 0.30764(17) 0.2996(3) 0.10078(17) 0.0878(8) Uani 0.790(3) 1 d PDU A 1
C307 C 0.28285(18) 0.3309(3) 0.1312(2) 0.0903(8) Uani 0.790(3) 1 d PDU A 1
C308 C 0.23026(16) 0.3045(3) 0.11217(19) 0.0899(8) Uani 0.790(3) 1 d PDU A 1
C309 C 0.22356(17) 0.2567(3) 0.06974(17) 0.0920(8) Uani 0.790(3) 1 d PDU A 1
C310 C 0.27010(18) 0.2541(3) 0.06296(15) 0.0923(8) Uani 0.790(3) 1 d PDU A 1
C311 C 0.33458(17) 0.1470(4) 0.06327(14) 0.0858(8) Uani 0.790(3) 1 d PDU A 1
C312 C 0.28542(18) 0.1795(4) 0.04567(15) 0.0929(9) Uani 0.790(3) 1 d PDU A 1
C313 C 0.25064(17) 0.1054(3) 0.03352(13) 0.0904(8) Uani 0.790(3) 1 d PDU A 1
C314 C 0.28065(18) 0.0278(4) 0.04614(16) 0.0906(9) Uani 0.790(3) 1 d PDU A 1
C315 C 0.33357(16) 0.0550(3) 0.06437(15) 0.0871(8) Uani 0.790(3) 1 d PDU A 1
C316 C 0.40333(14) 0.0532(3) 0.13759(17) 0.0789(11) Uani 0.790(3) 1 d PDU A 1
C317 C 0.36657(16) 0.0069(3) 0.10048(18) 0.0854(9) Uani 0.790(3) 1 d PDU A 1
C318 C 0.35090(17) -0.0647(3) 0.1203(2) 0.0888(8) Uani 0.790(3) 1 d PDU A 1
C319 C 0.37597(16) -0.0653(3) 0.1685(2) 0.0864(9) Uani 0.790(3) 1 d PDU A 1
C320 C 0.40910(14) 0.0105(3) 0.17930(18) 0.0800(11) Uani 0.790(3) 1 d PDU A 1
C321 C 0.41825(13) 0.1470(3) 0.21956(15) 0.0697(9) Uani 0.790(3) 1 d PDU A 1
C322 C 0.41636(13) 0.0553(3) 0.21873(17) 0.0770(10) Uani 0.790(3) 1 d PDU A 1
C323 C 0.39122(16) 0.0291(3) 0.25093(17) 0.0864(10) Uani 0.790(3) 1 d PDU A 1
C324 C 0.37710(16) 0.1051(3) 0.26976(14) 0.0821(8) Uani 0.790(3) 1 d PDU A 1
C325 C 0.39389(14) 0.1782(3) 0.25059(14) 0.0740(7) Uani 0.790(3) 1 d PDU A 1
C326 C 0.35874(15) 0.3000(2) 0.19693(16) 0.0748(7) Uani 0.790(3) 1 d PDU A 1
C327 C 0.36461(15) 0.2537(3) 0.23954(15) 0.0761(7) Uani 0.790(3) 1 d PDU A 1
C328 C 0.31768(16) 0.2577(3) 0.24684(16) 0.0857(8) Uani 0.790(3) 1 d PDU A 1
C329 C 0.28276(17) 0.3057(3) 0.20962(19) 0.0894(8) Uani 0.790(3) 1 d PDU A 1
C330 C 0.30894(16) 0.3305(2) 0.17852(19) 0.0854(8) Uani 0.790(3) 1 d PDU A 1
C331 C 0.22629(15) -0.0548(3) 0.19249(16) 0.0765(7) Uani 0.790(3) 1 d PDU A 1
C332 C 0.21274(15) 0.0218(3) 0.21153(15) 0.0792(9) Uani 0.790(3) 1 d PDU A 1
C333 C 0.17759(14) 0.0722(3) 0.17501(16) 0.0740(10) Uani 0.790(3) 1 d PDU A 1
C334 C 0.16915(13) 0.0245(3) 0.13117(15) 0.0677(9) Uani 0.790(3) 1 d PDU A 1
C335 C 0.20037(15) -0.0541(3) 0.14356(17) 0.0722(8) Uani 0.790(3) 1 d PDU A 1
C336 C 0.27533(16) -0.0862(3) 0.20968(18) 0.0878(8) Uani 0.790(3) 1 d PDU A 1
C337 C 0.29975(19) -0.1172(3) 0.1798(2) 0.0903(8) Uani 0.790(3) 1 d PDU A 1
C338 C 0.35175(17) -0.0898(3) 0.1979(2) 0.0899(8) Uani 0.790(3) 1 d PDU A 1
C339 C 0.35893(17) -0.0436(3) 0.24002(18) 0.0920(8) Uani 0.790(3) 1 d PDU A 1
C340 C 0.31287(18) -0.0389(3) 0.24760(16) 0.0923(8) Uani 0.790(3) 1 d PDU A 1
C341 C 0.24792(17) 0.0671(4) 0.24733(14) 0.0858(8) Uani 0.790(3) 1 d PDU A 1
C342 C 0.29777(18) 0.0343(4) 0.26553(15) 0.0929(9) Uani 0.790(3) 1 d PDU A 1
C343 C 0.33180(17) 0.1097(3) 0.27719(13) 0.0904(8) Uani 0.790(3) 1 d PDU A 1
C344 C 0.30170(18) 0.1863(4) 0.26511(16) 0.0906(9) Uani 0.790(3) 1 d PDU A 1
C345 C 0.24925(16) 0.1597(4) 0.24693(15) 0.0871(8) Uani 0.790(3) 1 d PDU A 1
C346 C 0.17884(15) 0.1618(3) 0.17388(18) 0.0789(11) Uani 0.790(3) 1 d PDU A 1
C347 C 0.21627(16) 0.2087(3) 0.21113(18) 0.0854(9) Uani 0.790(3) 1 d PDU A 1
C348 C 0.23243(17) 0.2813(3) 0.1913(2) 0.0888(8) Uani 0.790(3) 1 d PDU A 1
C349 C 0.20664(16) 0.2814(3) 0.1419(2) 0.0864(9) Uani 0.790(3) 1 d PDU A 1
C350 C 0.17247(14) 0.2067(3) 0.13147(18) 0.0800(11) Uani 0.790(3) 1 d PDU A 1
C351 C 0.16344(13) 0.0687(3) 0.09184(16) 0.0697(9) Uani 0.790(3) 1 d PDU A 1
C352 C 0.16531(13) 0.1608(3) 0.09251(17) 0.0770(10) Uani 0.790(3) 1 d PDU A 1
C353 C 0.19148(17) 0.1866(3) 0.06004(16) 0.0864(10) Uani 0.790(3) 1 d PDU A 1
C354 C 0.20464(16) 0.1098(3) 0.04127(14) 0.0821(8) Uani 0.790(3) 1 d PDU A 1
C355 C 0.18819(14) 0.0371(3) 0.05937(14) 0.0740(7) Uani 0.790(3) 1 d PDU A 1
C356 C 0.22352(15) -0.0845(3) 0.11309(17) 0.0748(7) Uani 0.790(3) 1 d PDU A 1
C357 C 0.21745(15) -0.0390(3) 0.07159(15) 0.0761(7) Uani 0.790(3) 1 d PDU A 1
C358 C 0.26522(16) -0.0425(3) 0.06444(17) 0.0857(8) Uani 0.790(3) 1 d PDU A 1
C359 C 0.30075(17) -0.0904(3) 0.10216(19) 0.0894(8) Uani 0.790(3) 1 d PDU A 1
C360 C 0.27475(17) -0.1157(2) 0.1323(2) 0.0854(8) Uani 0.790(3) 1 d PDU A 1
C401 C 0.2659(3) 0.1755(5) 0.0392(2) 0.118(4) Uani 0.210(3) 1 d PDU A 2
C402 C 0.2167(3) 0.1468(5) 0.0363(2) 0.103(3) Uani 0.210(3) 1 d PDU A 2
C403 C 0.2167(3) 0.0536(5) 0.0374(2) 0.110(3) Uani 0.210(3) 1 d PDU A 2
C404 C 0.2654(3) 0.0232(5) 0.0400(2) 0.115(3) Uani 0.210(3) 1 d PDU A 2
C405 C 0.2959(3) 0.0982(5) 0.0412(2) 0.120(3) Uani 0.210(3) 1 d PDU A 2
C406 C 0.2873(3) 0.2486(5) 0.0643(2) 0.103(3) Uani 0.210(3) 1 d PDU A 2
C407 C 0.3394(3) 0.2487(5) 0.0928(3) 0.098(3) Uani 0.210(3) 1 d PDU A 2
C408 C 0.3449(3) 0.2980(4) 0.1349(3) 0.093(2) Uani 0.210(3) 1 d PDU A 2
C409 C 0.2953(3) 0.3279(4) 0.1314(3) 0.097(3) Uani 0.210(3) 1 d PDU A 2
C410 C 0.2608(3) 0.2981(4) 0.0890(3) 0.093(3) Uani 0.210(3) 1 d PDU A 2
C411 C 0.1909(3) 0.1941(5) 0.0604(2) 0.095(3) Uani 0.210(3) 1 d PDU A 2
C412 C 0.2134(3) 0.2686(5) 0.0858(3) 0.094(3) Uani 0.210(3) 1 d PDU A 2
C413 C 0.2005(3) 0.2724(5) 0.1278(3) 0.094(3) Uani 0.210(3) 1 d PDU A 2
C414 C 0.1712(2) 0.1959(5) 0.1275(3) 0.083(4) Uani 0.210(3) 1 d PDU A 2
C415 C 0.1651(2) 0.1475(5) 0.0846(3) 0.080(3) Uani 0.210(3) 1 d PDU A 2
C416 C 0.1911(2) 0.0089(5) 0.0616(2) 0.091(3) Uani 0.210(3) 1 d PDU A 2
C417 C 0.1645(2) 0.0566(5) 0.0860(3) 0.085(4) Uani 0.210(3) 1 d PDU A 2
C418 C 0.1706(3) 0.0104(5) 0.1269(3) 0.079(3) Uani 0.210(3) 1 d PDU A 2
C419 C 0.2002(3) -0.0644(5) 0.1293(3) 0.080(3) Uani 0.210(3) 1 d PDU A 2
C420 C 0.2135(3) -0.0645(4) 0.0877(3) 0.093(3) Uani 0.210(3) 1 d PDU A 2
C421 C 0.2864(3) -0.0491(5) 0.0661(2) 0.106(3) Uani 0.210(3) 1 d PDU A 2
C422 C 0.2592(3) -0.0924(4) 0.0900(3) 0.102(3) Uani 0.210(3) 1 d PDU A 2
C423 C 0.2960(3) -0.1227(4) 0.1338(3) 0.098(3) Uani 0.210(3) 1 d PDU A 2
C424 C 0.3445(3) -0.0951(4) 0.1364(3) 0.099(3) Uani 0.210(3) 1 d PDU A 2
C425 C 0.3388(3) -0.0498(5) 0.0946(3) 0.098(3) Uani 0.210(3) 1 d PDU A 2
C426 C 0.3463(3) 0.0994(5) 0.0681(3) 0.116(3) Uani 0.210(3) 1 d PDU A 2
C427 C 0.3685(3) 0.0231(5) 0.0955(3) 0.099(3) Uani 0.210(3) 1 d PDU A 2
C428 C 0.4041(3) 0.0532(6) 0.1382(3) 0.080(4) Uani 0.210(3) 1 d PDU A 2
C429 C 0.4046(3) 0.1468(6) 0.1378(3) 0.080(3) Uani 0.210(3) 1 d PDU A 2
C430 C 0.3678(3) 0.1743(5) 0.0940(3) 0.103(4) Uani 0.210(3) 1 d PDU A 2
C431 C 0.3140(3) 0.0301(5) 0.2665(2) 0.118(4) Uani 0.210(3) 1 d PDU A 2
C432 C 0.3625(3) 0.0572(5) 0.2685(2) 0.103(3) Uani 0.210(3) 1 d PDU A 2
C433 C 0.3646(3) 0.1513(5) 0.2682(2) 0.110(3) Uani 0.210(3) 1 d PDU A 2
C434 C 0.3147(3) 0.1841(5) 0.2655(2) 0.115(3) Uani 0.210(3) 1 d PDU A 2
C435 C 0.2842(3) 0.1065(5) 0.2644(2) 0.120(3) Uani 0.210(3) 1 d PDU A 2
C436 C 0.2915(3) -0.0433(5) 0.2409(2) 0.103(3) Uani 0.210(3) 1 d PDU A 2
C437 C 0.2401(3) -0.0439(5) 0.2130(3) 0.098(3) Uani 0.210(3) 1 d PDU A 2
C438 C 0.2345(3) -0.0909(4) 0.1706(3) 0.093(2) Uani 0.210(3) 1 d PDU A 2
C439 C 0.2831(3) -0.1214(4) 0.1739(3) 0.097(3) Uani 0.210(3) 1 d PDU A 2
C440 C 0.3187(3) -0.0918(4) 0.2158(3) 0.093(3) Uani 0.210(3) 1 d PDU A 2
C441 C 0.3886(3) 0.0117(5) 0.2450(3) 0.095(3) Uani 0.210(3) 1 d PDU A 2
C442 C 0.3662(3) -0.0642(5) 0.2195(3) 0.094(3) Uani 0.210(3) 1 d PDU A 2
C443 C 0.3795(3) -0.0663(5) 0.1776(3) 0.094(3) Uani 0.210(3) 1 d PDU A 2
C444 C 0.4091(3) 0.0092(5) 0.1785(3) 0.083(4) Uani 0.210(3) 1 d PDU A 2
C445 C 0.4153(2) 0.0573(5) 0.2209(3) 0.080(3) Uani 0.210(3) 1 d PDU A 2
C446 C 0.3896(3) 0.1964(5) 0.2444(2) 0.091(3) Uani 0.210(3) 1 d PDU A 2
C447 C 0.4162(2) 0.1483(5) 0.2193(3) 0.085(4) Uani 0.210(3) 1 d PDU A 2
C448 C 0.4100(3) 0.1947(5) 0.1778(3) 0.079(3) Uani 0.210(3) 1 d PDU A 2
C449 C 0.3795(3) 0.2710(5) 0.1754(3) 0.080(3) Uani 0.210(3) 1 d PDU A 2
C450 C 0.3676(3) 0.2722(4) 0.2178(3) 0.093(3) Uani 0.210(3) 1 d PDU A 2
C451 C 0.2949(3) 0.2554(5) 0.2400(2) 0.106(3) Uani 0.210(3) 1 d PDU A 2
C452 C 0.3220(3) 0.2992(4) 0.2160(3) 0.102(3) Uani 0.210(3) 1 d PDU A 2
C453 C 0.2842(3) 0.3288(4) 0.1713(3) 0.098(3) Uani 0.210(3) 1 d PDU A 2
C454 C 0.2361(3) 0.3016(4) 0.1698(3) 0.099(3) Uani 0.210(3) 1 d PDU A 2
C455 C 0.2408(3) 0.2575(5) 0.2107(3) 0.098(3) Uani 0.210(3) 1 d PDU A 2
C456 C 0.2332(3) 0.1080(5) 0.2370(3) 0.116(3) Uani 0.210(3) 1 d PDU A 2
C457 C 0.2121(3) 0.1827(5) 0.2105(3) 0.099(3) Uani 0.210(3) 1 d PDU A 2
C458 C 0.1762(3) 0.1519(5) 0.1670(3) 0.080(4) Uani 0.210(3) 1 d PDU A 2
C459 C 0.1758(3) 0.0573(5) 0.1671(3) 0.080(3) Uani 0.210(3) 1 d PDU A 2
C460 C 0.2114(3) 0.0305(5) 0.2105(3) 0.103(4) Uani 0.210(3) 1 d PDU A 2
C11S C -0.32206(14) 0.0711(2) 0.03634(12) 0.0851(9) Uani 1 1 d U . .
H11S H -0.3359 0.0500 0.0060 0.102 Uiso 1 1 calc R . .
C12S C -0.31598(15) 0.0161(2) 0.07282(15) 0.0970(10) Uani 1 1 d U . .
H12S H -0.3256 -0.0426 0.0675 0.116 Uiso 1 1 calc R . .
C13S C -0.29630(14) 0.0460(3) 0.11606(14) 0.0940(10) Uani 1 1 d U . .
H13S H -0.2924 0.0081 0.1409 0.113 Uiso 1 1 calc R . .
C14S C -0.28214(14) 0.1293(3) 0.12420(13) 0.0978(10) Uani 1 1 d U . .
H14S H -0.2675 0.1489 0.1547 0.117 Uiso 1 1 calc R . .
C15S C -0.28876(14) 0.1857(2) 0.08892(14) 0.0917(10) Uani 1 1 d U . .
H15S H -0.2802 0.2447 0.0951 0.110 Uiso 1 1 calc R . .
C16S C -0.30805(12) 0.1567(2) 0.04379(12) 0.0757(8) Uani 1 1 d U . .
C17S C -0.31282(17) 0.2142(3) 0.00611(17) 0.1247(16) Uani 1 1 d U . .
N1S N -0.3167(2) 0.2576(4) -0.0245(2) 0.190(2) Uani 1 1 d U . .
Cl1 Cl -0.0718(2) 0.2675(5) 0.0137(3) 0.183(3) Uani 0.316(3) 1 d PDU B 1
Cl2 Cl -0.0670(2) 0.0822(4) -0.02568(17) 0.1439(19) Uani 0.316(3) 1 d PDU B 1
C1S C -0.0188(2) 0.2337(4) 0.0045(3) 0.128(3) Uani 0.316(3) 1 d PGDU B 1
C2S C -0.0162(2) 0.1503(4) -0.0120(4) 0.138(4) Uani 0.316(3) 1 d PGDU B 1
C3S C 0.0268(3) 0.1232(6) -0.0194(5) 0.157(5) Uani 0.316(3) 1 d PGDU B 1
H3S H 0.0286 0.0669 -0.0305 0.188 Uiso 0.316(3) 1 calc PR B 1
C4S C 0.0672(3) 0.1795(6) -0.0103(5) 0.132(4) Uani 0.316(3) 1 d PGDU B 1
H4S H 0.0964 0.1612 -0.0153 0.158 Uiso 0.316(3) 1 calc PR B 1
C5S C 0.0646(3) 0.2629(6) 0.0062(6) 0.129(4) Uani 0.316(3) 1 d PGDU B 1
H5S H 0.0919 0.3010 0.0123 0.154 Uiso 0.316(3) 1 calc PR B 1
C6S C 0.0216(3) 0.2900(5) 0.0136(5) 0.138(3) Uani 0.316(3) 1 d PGDU B 1
H6S H 0.0198 0.3464 0.0247 0.166 Uiso 0.316(3) 1 calc PR B 1
Cl3 Cl -0.0576(2) 0.1900(5) 0.0041(3) 0.212(3) Uani 0.356(4) 1 d PDU C 2
Cl4 Cl 0.0337(3) 0.0881(4) -0.0062(3) 0.208(3) Uani 0.356(4) 1 d PDU C 2
C21S C -0.0052(3) 0.2445(4) 0.0041(4) 0.135(3) Uani 0.356(4) 1 d PGDU C 2
C22S C 0.0345(3) 0.1997(4) -0.0017(4) 0.132(3) Uani 0.356(4) 1 d PGDU C 2
C23S C 0.0746(3) 0.2453(5) -0.0062(4) 0.138(4) Uani 0.356(4) 1 d PGDU C 2
H23S H 0.1015 0.2150 -0.0101 0.165 Uiso 0.356(4) 1 calc PR C 2
C24S C 0.0750(3) 0.3358(5) -0.0049(5) 0.150(4) Uani 0.356(4) 1 d PGDU C 2
H24S H 0.1021 0.3667 -0.0080 0.181 Uiso 0.356(4) 1 calc PR C 2
C25S C 0.0353(4) 0.3807(4) 0.0008(4) 0.135(4) Uani 0.356(4) 1 d PGDU C 2
H25S H 0.0355 0.4418 0.0017 0.162 Uiso 0.356(4) 1 calc PR C 2
C26S C -0.0048(3) 0.3350(4) 0.0053(3) 0.126(3) Uani 0.356(4) 1 d PGDU C 2
H26S H -0.0317 0.3653 0.0092 0.151 Uiso 0.356(4) 1 calc PR C 2
Cl5 Cl -0.0683(3) 0.3456(6) 0.0011(3) 0.175(4) Uani 0.223(4) 1 d PDU D 3
Cl6 Cl -0.0888(3) 0.1450(6) -0.0186(3) 0.157(3) Uani 0.223(4) 1 d PDU D 3
C31S C -0.0207(3) 0.2755(6) 0.0038(7) 0.125(4) Uani 0.223(4) 1 d PGDU D 3
C32S C -0.0299(3) 0.1873(5) -0.0056(5) 0.099(3) Uani 0.223(4) 1 d PGDU D 3
C33S C 0.0089(4) 0.1321(6) -0.0051(7) 0.131(5) Uani 0.223(4) 1 d PGDU D 3
H33S H 0.0027 0.0725 -0.0115 0.157 Uiso 0.223(4) 1 calc PR D 3
C34S C 0.0568(3) 0.1650(8) 0.0047(8) 0.132(6) Uani 0.223(4) 1 d PGDU D 3
H34S H 0.0830 0.1277 0.0050 0.159 Uiso 0.223(4) 1 calc PR D 3
C35S C 0.0660(3) 0.2532(8) 0.0140(9) 0.130(4) Uani 0.223(4) 1 d PGDU D 3
H35S H 0.0984 0.2754 0.0207 0.156 Uiso 0.223(4) 1 calc PR D 3
C36S C 0.0272(3) 0.3084(7) 0.0136(9) 0.128(4) Uani 0.223(4) 1 d PGDU D 3
H36S H 0.0335 0.3680 0.0199 0.153 Uiso 0.223(4) 1 calc PR D 3
Cl7 Cl 0.0674(10) 0.1200(12) -0.0156(12) 0.238(10) Uani 0.105(4) 1 d PDU E 4
Cl8 Cl 0.0710(7) 0.3221(11) 0.0039(8) 0.171(6) Uani 0.105(4) 1 d PDU E 4
C41S C 0.0226(10) 0.1696(11) 0.0011(13) 0.174(8) Uani 0.105(4) 1 d PGDU E 4
C42S C 0.0214(9) 0.2598(12) 0.0047(15) 0.175(8) Uani 0.105(4) 1 d PGDU E 4
C43S C -0.0183(11) 0.2999(17) 0.0130(19) 0.152(5) Uani 0.105(4) 1 d PGDU E 4
H43S H -0.0191 0.3609 0.0153 0.183 Uiso 0.105(4) 1 calc PR E 4
C44S C -0.0568(13) 0.250(2) 0.018(2) 0.177(7) Uani 0.105(4) 1 d PGDU E 4
H44S H -0.0836 0.2770 0.0233 0.212 Uiso 0.105(4) 1 calc PR E 4
C45S C -0.0556(14) 0.160(2) 0.014(2) 0.187(8) Uani 0.105(4) 1 d PGDU E 4
H45S H -0.0816 0.1259 0.0174 0.224 Uiso 0.105(4) 1 calc PR E 4
C46S C -0.0159(14) 0.1196(16) 0.0059(18) 0.186(9) Uani 0.105(4) 1 d PGDU E 4
H46S H -0.0151 0.0586 0.0035 0.223 Uiso 0.105(4) 1 calc PR E 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mn Mn N2 77.04(2) 2 . ?
Mn Mn N1 77.19(2) 2 . ?
N2 Mn N1 154.23(4) . . ?
Mn Mn N3 78.05(11) 2 2 ?
N2 Mn N3 87.85(5) . 2 ?
N1 Mn N3 86.86(5) . 2 ?
Mn Mn N3 76.72(10) 2 . ?
N2 Mn N3 87.55(5) . . ?
N1 Mn N3 86.58(5) . . ?
N3 Mn N3 154.75(4) 2 . ?
Mn Mn N4 172.84(8) 2 . ?
N2 Mn N4 96.49(6) . . ?
N1 Mn N4 109.24(6) . . ?
N3 Mn N4 98.83(8) 2 . ?
N3 Mn N4 106.36(8) . . ?
C102 N1 C102 107.2(2) 2 . ?
C102 N1 Mn 124.70(12) 2 . ?
C102 N1 Mn 126.00(12) . . ?
C102 N1 Mn 126.00(12) 2 2 ?
C102 N1 Mn 124.70(12) . 2 ?
Mn N1 Mn 25.62(5) . 2 ?
C109 N2 C109 107.7(2) 2 . ?
C109 N2 Mn 125.43(12) 2 . ?
C109 N2 Mn 124.73(12) . . ?
C109 N2 Mn 124.73(12) 2 2 ?
C109 N2 Mn 125.43(12) . 2 ?
Mn N2 Mn 25.91(5) . 2 ?
C104 N3 C107 107.28(18) . . ?
C104 N3 Mn 125.82(14) . 2 ?
C107 N3 Mn 125.37(14) . 2 ?
C104 N3 Mn 126.14(14) . . ?
C107 N3 Mn 123.99(14) . . ?
Mn N3 Mn 25.23(4) 2 . ?
C101 C101 C102 107.58(12) 2 . ?
C101 C101 H101 126.2 2 . ?
C102 C101 H101 126.2 . . ?
N1 C102 C103 126.2(2) . . ?
N1 C102 C101 108.79(19) . . ?
C103 C102 C101 124.9(2) . . ?
C104 C103 C102 125.8(2) . . ?
C104 C103 C111 118.46(19) . . ?
C102 C103 C111 115.70(19) . . ?
N3 C104 C103 124.97(19) . . ?
N3 C104 C105 109.21(19) . . ?
C103 C104 C105 125.8(2) . . ?
C106 C105 C104 107.30(19) . . ?
C106 C105 H105 126.4 . . ?
C104 C105 H105 126.4 . . ?
C105 C106 C107 107.22(19) . . ?
C105 C106 H106 126.4 . . ?
C107 C106 H106 126.4 . . ?
N3 C107 C108 125.0(2) . . ?
N3 C107 C106 108.98(19) . . ?
C108 C107 C106 126.0(2) . . ?
C107 C108 C109 126.6(2) . . ?
C107 C108 C117 117.70(19) . . ?
C109 C108 C117 115.71(19) . . ?
N2 C109 C108 126.0(2) . . ?
N2 C109 C110 108.57(19) . . ?
C108 C109 C110 125.4(2) . . ?
C110 C110 C109 107.57(12) 2 . ?
C110 C110 H110 126.2 2 . ?
C109 C110 H110 126.2 . . ?
C112 C111 C116 118.3(2) . . ?
C112 C111 C103 121.4(2) . . ?
C116 C111 C103 120.1(2) . . ?
C113 C112 C111 120.2(2) . . ?
C113 C112 H112 119.9 . . ?
C111 C112 H112 119.9 . . ?
C114 C113 C112 120.4(2) . . ?
C114 C113 H113 119.8 . . ?
C112 C113 H113 119.8 . . ?
C115 C114 C113 120.3(2) . . ?
C115 C114 H114 119.9 . . ?
C113 C114 H114 119.9 . . ?
C114 C115 C116 119.6(2) . . ?
C114 C115 H115 120.2 . . ?
C116 C115 H115 120.2 . . ?
C115 C116 C111 121.3(2) . . ?
C115 C116 H116 119.4 . . ?
C111 C116 H116 119.4 . . ?
C118 C117 C122 119.0(2) . . ?
C118 C117 C108 121.5(2) . . ?
C122 C117 C108 119.2(2) . . ?
C117 C118 C119 120.4(3) . . ?
C117 C118 H118 119.8 . . ?
C119 C118 H118 119.8 . . ?
C120 C119 C118 119.8(3) . . ?
C120 C119 H119 120.1 . . ?
C118 C119 H119 120.1 . . ?
C121 C120 C119 119.7(3) . . ?
C121 C120 H120 120.1 . . ?
C119 C120 H120 120.1 . . ?
C120 C121 C122 120.7(3) . . ?
C120 C121 H121 119.7 . . ?
C122 C121 H121 119.7 . . ?
C121 C122 C117 120.3(3) . . ?
C121 C122 H122 119.8 . . ?
C117 C122 H122 119.8 . . ?
C203 N4 C205 110.4(3) . . ?
C203 N4 C204 109.6(2) . . ?
C205 N4 C204 108.8(3) . . ?
C203 N4 Mn 107.46(17) . . ?
C205 N4 Mn 102.88(18) . . ?
C204 N4 Mn 117.46(17) . . ?
C202 N5 C206 110.2(3) . . ?
C202 N5 C207 112.0(2) . . ?
C206 N5 C207 107.1(2) . . ?
C202 N5 C201 107.4(2) . . ?
C206 N5 C201 108.5(3) . . ?
C207 N5 C201 111.6(2) . . ?
C203 C201 N5 113.1(2) . . ?
C203 C201 H20A 109.0 . . ?
N5 C201 H20A 109.0 . . ?
C203 C201 H20B 109.0 . . ?
N5 C201 H20B 109.0 . . ?
H20A C201 H20B 107.8 . . ?
N5 C202 C204 112.2(2) . . ?
N5 C202 H20C 109.2 . . ?
C204 C202 H20C 109.2 . . ?
N5 C202 H20D 109.2 . . ?
C204 C202 H20D 109.2 . . ?
H20C C202 H20D 107.9 . . ?
N4 C203 C201 111.1(2) . . ?
N4 C203 H20E 109.4 . . ?
C201 C203 H20E 109.4 . . ?
N4 C203 H20F 109.4 . . ?
C201 C203 H20F 109.4 . . ?
H20E C203 H20F 108.0 . . ?
N4 C204 C202 112.2(2) . . ?
N4 C204 H20G 109.2 . . ?
C202 C204 H20G 109.2 . . ?
N4 C204 H20H 109.2 . . ?
C202 C204 H20H 109.2 . . ?
H20G C204 H20H 107.9 . . ?
N4 C205 H20I 109.5 . . ?
N4 C205 H20J 109.5 . . ?
H20I C205 H20J 109.5 . . ?
N4 C205 H20K 109.5 . . ?
H20I C205 H20K 109.5 . . ?
H20J C205 H20K 109.5 . . ?
N5 C206 H20L 109.5 . . ?
N5 C206 H20M 109.5 . . ?
H20L C206 H20M 109.5 . . ?
N5 C206 H20N 109.5 . . ?
H20L C206 H20N 109.5 . . ?
H20M C206 H20N 109.5 . . ?
N5 C207 H20O 109.5 . . ?
N5 C207 H20P 109.5 . . ?
H20O C207 H20P 109.5 . . ?
N5 C207 H20Q 109.5 . . ?
H20O C207 H20Q 109.5 . . ?
H20P C207 H20Q 109.5 . . ?
C306 C301 C302 120.8(4) . . ?
C306 C301 C305 120.0(4) . . ?
C302 C301 C305 107.4(4) . . ?
C311 C302 C303 119.8(5) . . ?
C311 C302 C301 118.9(4) . . ?
C303 C302 C301 108.2(4) . . ?
C316 C303 C302 120.5(4) . . ?
C316 C303 C304 119.0(4) . . ?
C302 C303 C304 108.4(4) . . ?
C321 C304 C305 119.7(4) . . ?
C321 C304 C303 120.3(4) . . ?
C305 C304 C303 107.8(4) . . ?
C326 C305 C304 121.2(4) . . ?
C326 C305 C301 119.2(4) . . ?
C304 C305 C301 108.2(4) . . ?
C301 C306 C307 120.5(4) . . ?
C301 C306 C310 120.6(5) . . ?
C307 C306 C310 107.0(4) . . ?
C330 C307 C306 118.7(4) . . ?
C330 C307 C308 121.3(5) . . ?
C306 C307 C308 108.3(5) . . ?
C349 C308 C309 122.5(4) . . ?
C349 C308 C307 118.6(5) . . ?
C309 C308 C307 107.2(4) . . ?
C353 C309 C310 122.2(5) . . ?
C353 C309 C308 117.3(5) . . ?
C310 C309 C308 108.2(4) . . ?
C312 C310 C309 121.0(4) . . ?
C312 C310 C306 117.3(4) . . ?
C309 C310 C306 109.4(5) . . ?
C312 C311 C315 109.7(4) . . ?
C312 C311 C302 119.4(5) . . ?
C315 C311 C302 118.9(4) . . ?
C310 C312 C311 123.0(5) . . ?
C310 C312 C313 117.3(4) . . ?
C311 C312 C313 108.6(5) . . ?
C354 C313 C314 119.5(4) . . ?
C354 C313 C312 120.3(5) . . ?
C314 C313 C312 106.6(4) . . ?
C358 C314 C313 121.4(4) . . ?
C358 C314 C315 120.1(5) . . ?
C313 C314 C315 107.6(4) . . ?
C317 C315 C311 122.3(4) . . ?
C317 C315 C314 118.1(5) . . ?
C311 C315 C314 107.5(4) . . ?
C303 C316 C320 119.0(4) . . ?
C303 C316 C317 120.0(4) . . ?
C320 C316 C317 108.8(4) . . ?
C315 C317 C318 122.3(4) . . ?
C315 C317 C316 118.5(4) . . ?
C318 C317 C316 106.9(5) . . ?
C359 C318 C317 118.8(5) . . ?
C359 C318 C319 119.6(5) . . ?
C317 C318 C319 110.1(4) . . ?
C338 C319 C318 121.0(4) . . ?
C338 C319 C320 120.0(5) . . ?
C318 C319 C320 106.7(5) . . ?
C322 C320 C316 121.6(4) . . ?
C322 C320 C319 119.7(4) . . ?
C316 C320 C319 107.5(4) . . ?
C304 C321 C322 118.9(4) . . ?
C304 C321 C325 120.5(4) . . ?
C322 C321 C325 108.5(4) . . ?
C320 C322 C321 121.2(4) . . ?
C320 C322 C323 120.9(4) . . ?
C321 C322 C323 106.6(4) . . ?
C339 C323 C324 119.5(4) . . ?
C339 C323 C322 119.1(5) . . ?
C324 C323 C322 109.1(4) . . ?
C343 C324 C323 121.4(4) . . ?
C343 C324 C325 119.6(4) . . ?
C323 C324 C325 106.9(4) . . ?
C327 C325 C324 119.6(4) . . ?
C327 C325 C321 119.7(4) . . ?
C324 C325 C321 108.9(4) . . ?
C305 C326 C330 120.2(4) . . ?
C305 C326 C327 119.2(4) . . ?
C330 C326 C327 108.0(4) . . ?
C325 C327 C328 120.5(4) . . ?
C325 C327 C326 119.8(4) . . ?
C328 C327 C326 107.6(4) . . ?
C344 C328 C327 119.3(5) . . ?
C344 C328 C329 119.9(4) . . ?
C327 C328 C329 108.7(4) . . ?
C348 C329 C328 121.1(5) . . ?
C348 C329 C330 119.4(5) . . ?
C328 C329 C330 106.9(4) . . ?
C307 C330 C326 121.3(5) . . ?
C307 C330 C329 119.0(4) . . ?
C326 C330 C329 108.7(4) . . ?
C336 C331 C332 120.4(4) . . ?
C336 C331 C335 119.0(4) . . ?
C332 C331 C335 108.3(4) . . ?
C341 C332 C331 121.0(4) . . ?
C341 C332 C333 117.7(5) . . ?
C331 C332 C333 109.4(4) . . ?
C346 C333 C332 122.5(4) . . ?
C346 C333 C334 117.8(4) . . ?
C332 C333 C334 107.3(4) . . ?
C351 C334 C335 121.3(4) . . ?
C351 C334 C333 120.3(4) . . ?
C335 C334 C333 106.0(4) . . ?
C356 C335 C331 121.0(4) . . ?
C356 C335 C334 118.8(4) . . ?
C331 C335 C334 109.0(4) . . ?
C331 C336 C337 121.4(5) . . ?
C331 C336 C340 119.1(5) . . ?
C337 C336 C340 107.3(4) . . ?
C360 C337 C336 119.6(4) . . ?
C360 C337 C338 118.7(5) . . ?
C336 C337 C338 108.6(5) . . ?
C319 C338 C339 121.4(4) . . ?
C319 C338 C337 120.4(5) . . ?
C339 C338 C337 107.3(4) . . ?
C323 C339 C340 119.2(5) . . ?
C323 C339 C338 118.9(5) . . ?
C340 C339 C338 109.2(4) . . ?
C342 C340 C339 122.9(4) . . ?
C342 C340 C336 118.4(5) . . ?
C339 C340 C336 107.6(5) . . ?
C332 C341 C345 120.4(4) . . ?
C332 C341 C342 118.7(5) . . ?
C345 C341 C342 109.3(4) . . ?
C340 C342 C341 122.3(5) . . ?
C340 C342 C343 117.7(4) . . ?
C341 C342 C343 107.5(5) . . ?
C324 C343 C344 120.5(4) . . ?
C324 C343 C342 119.4(5) . . ?
C344 C343 C342 107.3(4) . . ?
C328 C344 C343 120.4(4) . . ?
C328 C344 C345 120.2(5) . . ?
C343 C344 C345 108.2(4) . . ?
C347 C345 C341 122.1(4) . . ?
C347 C345 C344 118.1(5) . . ?
C341 C345 C344 107.6(4) . . ?
C333 C346 C350 120.5(4) . . ?
C333 C346 C347 119.4(4) . . ?
C350 C346 C347 108.0(4) . . ?
C345 C347 C348 122.2(4) . . ?
C345 C347 C346 117.8(5) . . ?
C348 C347 C346 107.7(5) . . ?
C329 C348 C347 118.3(5) . . ?
C329 C348 C349 120.1(5) . . ?
C347 C348 C349 109.5(4) . . ?
C308 C349 C348 121.6(4) . . ?
C308 C349 C350 120.0(5) . . ?
C348 C349 C350 106.7(4) . . ?
C352 C350 C346 119.8(4) . . ?
C352 C350 C349 119.2(4) . . ?
C346 C350 C349 108.1(4) . . ?
C334 C351 C352 119.7(4) . . ?
C334 C351 C355 120.3(4) . . ?
C352 C351 C355 108.1(4) . . ?
C350 C352 C351 121.9(4) . . ?
C350 C352 C353 120.4(4) . . ?
C351 C352 C353 106.2(4) . . ?
C309 C353 C354 119.2(5) . . ?
C309 C353 C352 120.6(5) . . ?
C354 C353 C352 108.7(4) . . ?
C355 C354 C313 119.3(4) . . ?
C355 C354 C353 108.9(4) . . ?
C313 C354 C353 120.1(4) . . ?
C354 C355 C357 121.2(4) . . ?
C354 C355 C351 108.2(4) . . ?
C357 C355 C351 117.6(4) . . ?
C335 C356 C357 120.4(4) . . ?
C335 C356 C360 118.3(4) . . ?
C357 C356 C360 108.8(4) . . ?
C355 C357 C356 121.7(4) . . ?
C355 C357 C358 119.2(4) . . ?
C356 C357 C358 107.1(4) . . ?
C314 C358 C359 120.0(4) . . ?
C314 C358 C357 119.4(5) . . ?
C359 C358 C357 109.0(4) . . ?
C318 C359 C360 120.3(5) . . ?
C318 C359 C358 120.7(5) . . ?
C360 C359 C358 106.6(4) . . ?
C337 C360 C359 120.0(4) . . ?
C337 C360 C356 120.7(5) . . ?
C359 C360 C356 108.6(5) . . ?
C406 C401 C402 120.8(5) . . ?
C406 C401 C405 120.0(5) . . ?
C402 C401 C405 107.4(4) . . ?
C411 C402 C403 119.6(5) . . ?
C411 C402 C401 118.9(5) . . ?
C403 C402 C401 108.2(4) . . ?
C416 C403 C402 120.7(4) . . ?
C416 C403 C404 119.1(4) . . ?
C402 C403 C404 108.4(4) . . ?
C421 C404 C405 119.7(4) . . ?
C421 C404 C403 120.3(4) . . ?
C405 C404 C403 107.8(4) . . ?
C426 C405 C404 121.2(4) . . ?
C426 C405 C401 119.2(4) . . ?
C404 C405 C401 108.2(4) . . ?
C401 C406 C407 120.5(5) . . ?
C401 C406 C410 120.6(5) . . ?
C407 C406 C410 107.0(4) . . ?
C430 C407 C406 118.8(5) . . ?
C430 C407 C408 121.2(5) . . ?
C406 C407 C408 108.2(5) . . ?
C449 C408 C409 122.6(5) . . ?
C449 C408 C407 118.6(5) . . ?
C409 C408 C407 107.2(5) . . ?
C453 C409 C410 122.2(5) . . ?
C453 C409 C408 117.2(5) . . ?
C410 C409 C408 108.2(4) . . ?
C412 C410 C409 121.0(5) . . ?
C412 C410 C406 117.3(5) . . ?
C409 C410 C406 109.4(5) . . ?
C412 C411 C415 109.7(4) . . ?
C412 C411 C402 119.3(5) . . ?
C415 C411 C402 118.8(5) . . ?
C410 C412 C411 123.1(5) . . ?
C410 C412 C413 117.3(5) . . ?
C411 C412 C413 108.6(5) . . ?
C454 C413 C414 119.6(5) . . ?
C454 C413 C412 120.3(5) . . ?
C414 C413 C412 106.6(4) . . ?
C458 C414 C413 121.3(5) . . ?
C458 C414 C415 120.1(5) . . ?
C413 C414 C415 107.6(5) . . ?
C417 C415 C411 122.4(4) . . ?
C417 C415 C414 118.2(5) . . ?
C411 C415 C414 107.5(5) . . ?
C403 C416 C420 119.1(4) . . ?
C403 C416 C417 120.0(5) . . ?
C420 C416 C417 108.8(4) . . ?
C415 C417 C418 122.3(5) . . ?
C415 C417 C416 118.5(5) . . ?
C418 C417 C416 106.9(5) . . ?
C459 C418 C417 118.8(5) . . ?
C459 C418 C419 119.5(5) . . ?
C417 C418 C419 110.1(5) . . ?
C438 C419 C418 120.7(5) . . ?
C438 C419 C420 119.9(5) . . ?
C418 C419 C420 106.6(5) . . ?
C422 C420 C416 121.4(5) . . ?
C422 C420 C419 119.7(5) . . ?
C416 C420 C419 107.5(5) . . ?
C404 C421 C422 118.8(4) . . ?
C404 C421 C425 120.4(4) . . ?
C422 C421 C425 108.5(4) . . ?
C420 C422 C421 121.4(5) . . ?
C420 C422 C423 121.0(5) . . ?
C421 C422 C423 106.6(4) . . ?
C439 C423 C424 119.5(5) . . ?
C439 C423 C422 118.9(5) . . ?
C424 C423 C422 109.0(4) . . ?
C443 C424 C423 121.5(5) . . ?
C443 C424 C425 119.7(5) . . ?
C423 C424 C425 106.9(4) . . ?
C427 C425 C424 119.6(4) . . ?
C427 C425 C421 119.8(4) . . ?
C424 C425 C421 108.9(4) . . ?
C405 C426 C430 120.3(5) . . ?
C405 C426 C427 119.2(4) . . ?
C430 C426 C427 108.0(4) . . ?
C425 C427 C428 120.4(5) . . ?
C425 C427 C426 119.6(4) . . ?
C428 C427 C426 107.6(4) . . ?
C444 C428 C427 119.4(5) . . ?
C444 C428 C429 119.9(5) . . ?
C427 C428 C429 108.7(5) . . ?
C448 C429 C428 121.0(5) . . ?
C448 C429 C430 119.4(5) . . ?
C428 C429 C430 106.9(4) . . ?
C407 C430 C426 121.2(5) . . ?
C407 C430 C429 119.1(5) . . ?
C426 C430 C429 108.8(5) . . ?
C436 C431 C432 120.3(5) . . ?
C436 C431 C435 118.9(5) . . ?
C432 C431 C435 108.3(4) . . ?
C441 C432 C431 121.2(5) . . ?
C441 C432 C433 117.7(5) . . ?
C431 C432 C433 109.4(4) . . ?
C446 C433 C432 122.4(4) . . ?
C446 C433 C434 117.8(4) . . ?
C432 C433 C434 107.3(4) . . ?
C451 C434 C435 121.3(4) . . ?
C451 C434 C433 120.2(5) . . ?
C435 C434 C433 106.0(4) . . ?
C456 C435 C431 120.9(4) . . ?
C456 C435 C434 118.8(4) . . ?
C431 C435 C434 109.0(4) . . ?
C431 C436 C437 121.5(5) . . ?
C431 C436 C440 119.0(5) . . ?
C437 C436 C440 107.3(4) . . ?
C460 C437 C436 119.5(5) . . ?
C460 C437 C438 118.6(5) . . ?
C436 C437 C438 108.6(5) . . ?
C419 C438 C439 121.4(5) . . ?
C419 C438 C437 120.7(5) . . ?
C439 C438 C437 107.2(5) . . ?
C423 C439 C440 119.1(5) . . ?
C423 C439 C438 119.0(5) . . ?
C440 C439 C438 109.2(5) . . ?
C442 C440 C439 123.0(5) . . ?
C442 C440 C436 118.6(5) . . ?
C439 C440 C436 107.6(5) . . ?
C432 C441 C445 120.5(5) . . ?
C432 C441 C442 118.6(5) . . ?
C445 C441 C442 109.3(4) . . ?
C440 C442 C441 122.2(5) . . ?
C440 C442 C443 117.7(5) . . ?
C441 C442 C443 107.5(5) . . ?
C424 C443 C444 120.4(5) . . ?
C424 C443 C442 119.3(5) . . ?
C444 C443 C442 107.4(4) . . ?
C428 C444 C443 120.4(5) . . ?
C428 C444 C445 120.3(5) . . ?
C443 C444 C445 108.2(5) . . ?
C447 C445 C441 122.0(4) . . ?
C447 C445 C444 118.1(5) . . ?
C441 C445 C444 107.6(5) . . ?
C433 C446 C450 120.4(5) . . ?
C433 C446 C447 119.5(5) . . ?
C450 C446 C447 108.0(4) . . ?
C445 C447 C448 122.2(5) . . ?
C445 C447 C446 117.8(5) . . ?
C448 C447 C446 107.7(5) . . ?
C429 C448 C447 118.4(5) . . ?
C429 C448 C449 120.1(5) . . ?
C447 C448 C449 109.5(4) . . ?
C408 C449 C448 121.6(5) . . ?
C408 C449 C450 120.0(5) . . ?
C448 C449 C450 106.7(5) . . ?
C452 C450 C446 119.8(5) . . ?
C452 C450 C449 119.2(5) . . ?
C446 C450 C449 108.1(5) . . ?
C434 C451 C452 119.8(5) . . ?
C434 C451 C455 120.3(4) . . ?
C452 C451 C455 108.0(4) . . ?
C450 C452 C451 121.9(5) . . ?
C450 C452 C453 120.4(4) . . ?
C451 C452 C453 106.2(4) . . ?
C409 C453 C454 119.2(5) . . ?
C409 C453 C452 120.6(5) . . ?
C454 C453 C452 108.7(4) . . ?
C455 C454 C413 119.3(5) . . ?
C455 C454 C453 108.9(5) . . ?
C413 C454 C453 120.0(5) . . ?
C454 C455 C457 121.1(4) . . ?
C454 C455 C451 108.2(4) . . ?
C457 C455 C451 117.5(4) . . ?
C435 C456 C457 120.4(4) . . ?
C435 C456 C460 118.5(5) . . ?
C457 C456 C460 108.8(4) . . ?
C455 C457 C456 121.8(4) . . ?
C455 C457 C458 119.3(4) . . ?
C456 C457 C458 107.1(4) . . ?
C414 C458 C459 120.0(5) . . ?
C414 C458 C457 119.4(5) . . ?
C459 C458 C457 109.0(5) . . ?
C418 C459 C460 120.5(5) . . ?
C418 C459 C458 120.7(5) . . ?
C460 C459 C458 106.6(4) . . ?
C437 C460 C459 119.9(5) . . ?
C437 C460 C456 120.7(5) . . ?
C459 C460 C456 108.6(5) . . ?
C16S C11S C12S 120.4(3) . . ?
C16S C11S H11S 119.8 . . ?
C12S C11S H11S 119.8 . . ?
C13S C12S C11S 120.0(3) . . ?
C13S C12S H12S 120.0 . . ?
C11S C12S H12S 120.0 . . ?
C14S C13S C12S 120.6(3) . . ?
C14S C13S H13S 119.7 . . ?
C12S C13S H13S 119.7 . . ?
C13S C14S C15S 120.7(3) . . ?
C13S C14S H14S 119.6 . . ?
C15S C14S H14S 119.6 . . ?
C14S C15S C16S 120.1(3) . . ?
C14S C15S H15S 119.9 . . ?
C16S C15S H15S 119.9 . . ?
C11S C16S C15S 118.0(3) . . ?
C11S C16S C17S 121.0(4) . . ?
C15S C16S C17S 121.0(4) . . ?
N1S C17S C16S 177.9(7) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S Cl1 120.22(8) . . ?
C6S C1S Cl1 119.78(8) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S Cl2 119.74(8) . . ?
C1S C2S Cl2 120.20(8) . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C22S C21S C26S 120.0 . . ?
C22S C21S Cl3 120.65(18) . . ?
C26S C21S Cl3 119.05(17) . . ?
C21S C22S C23S 120.0 . . ?
C21S C22S Cl4 121.01(17) . . ?
C23S C22S Cl4 118.91(17) . . ?
C24S C23S C22S 120.0 . . ?
C24S C23S H23S 120.0 . . ?
C22S C23S H23S 120.0 . . ?
C23S C24S C25S 120.0 . . ?
C23S C24S H24S 120.0 . . ?
C25S C24S H24S 120.0 . . ?
C26S C25S C24S 120.0 . . ?
C26S C25S H25S 120.0 . . ?
C24S C25S H25S 120.0 . . ?
C25S C26S C21S 120.0 . . ?
C25S C26S H26S 120.0 . . ?
C21S C26S H26S 120.0 . . ?
C32S C31S C36S 120.0 . . ?
C32S C31S Cl5 120.85(17) . . ?
C36S C31S Cl5 119.09(17) . . ?
C33S C32S C31S 120.0 . . ?
C33S C32S Cl6 118.91(17) . . ?
C31S C32S Cl6 121.08(17) . . ?
C32S C33S C34S 120.0 . . ?
C32S C33S H33S 120.0 . . ?
C34S C33S H33S 120.0 . . ?
C33S C34S C35S 120.0 . . ?
C33S C34S H34S 120.0 . . ?
C35S C34S H34S 120.0 . . ?
C36S C35S C34S 120.0 . . ?
C36S C35S H35S 120.0 . . ?
C34S C35S H35S 120.0 . . ?
C35S C36S C31S 120.0 . . ?
C35S C36S H36S 120.0 . . ?
C31S C36S H36S 120.0 . . ?
C42S C41S C46S 120.0 . . ?
C42S C41S Cl7 120.5(2) . . ?
C46S C41S Cl7 119.1(2) . . ?
C41S C42S C43S 120.0 . . ?
C41S C42S Cl8 120.7(2) . . ?
C43S C42S Cl8 119.0(2) . . ?
C44S C43S C42S 120.0 . . ?
C44S C43S H43S 120.0 . . ?
C42S C43S H43S 120.0 . . ?
C43S C44S C45S 120.0 . . ?
C43S C44S H44S 120.0 . . ?
C45S C44S H44S 120.0 . . ?
C46S C45S C44S 120.0 . . ?
C46S C45S H45S 120.0 . . ?
C44S C45S H45S 120.0 . . ?
C45S C46S C41S 120.0 . . ?
C45S C46S H46S 120.0 . . ?
C41S C46S H46S 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn Mn 0.9368(13) 2 ?
Mn N2 2.089(2) . ?
Mn N1 2.113(3) . ?
Mn N3 2.139(2) 2 ?
Mn N3 2.1501(19) . ?
Mn N4 2.493(2) . ?
N1 C102 1.377(3) 2 ?
N1 C102 1.377(3) . ?
N1 Mn 2.113(3) 2 ?
N2 C109 1.371(3) 2 ?
N2 C109 1.371(3) . ?
N2 Mn 2.089(2) 2 ?
N3 C104 1.368(3) . ?
N3 C107 1.369(3) . ?
N3 Mn 2.139(2) 2 ?
C101 C101 1.352(4) 2 ?
C101 C102 1.433(3) . ?
C101 H101 0.9400 . ?
C102 C103 1.414(3) . ?
C103 C104 1.410(3) . ?
C103 C111 1.492(3) . ?
C104 C105 1.441(3) . ?
C105 C106 1.348(3) . ?
C105 H105 0.9400 . ?
C106 C107 1.445(3) . ?
C106 H106 0.9400 . ?
C107 C108 1.402(3) . ?
C108 C109 1.413(3) . ?
C108 C117 1.501(3) . ?
C109 C110 1.436(3) . ?
C110 C110 1.347(5) 2 ?
C110 H110 0.9400 . ?
C111 C112 1.389(3) . ?
C111 C116 1.393(3) . ?
C112 C113 1.380(4) . ?
C112 H112 0.9400 . ?
C113 C114 1.378(4) . ?
C113 H113 0.9400 . ?
C114 C115 1.368(4) . ?
C114 H114 0.9400 . ?
C115 C116 1.376(3) . ?
C115 H115 0.9400 . ?
C116 H116 0.9400 . ?
C117 C118 1.371(4) . ?
C117 C122 1.386(3) . ?
C118 C119 1.386(4) . ?
C118 H118 0.9400 . ?
C119 C120 1.382(6) . ?
C119 H119 0.9400 . ?
C120 C121 1.356(5) . ?
C120 H120 0.9400 . ?
C121 C122 1.374(4) . ?
C121 H121 0.9400 . ?
C122 H122 0.9400 . ?
N4 C203 1.437(3) . ?
N4 C205 1.465(4) . ?
N4 C204 1.473(4) . ?
N5 C202 1.491(4) . ?
N5 C206 1.498(4) . ?
N5 C207 1.499(3) . ?
N5 C201 1.502(4) . ?
C201 C203 1.485(4) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C202 C204 1.492(5) . ?
C202 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C203 H20E 0.9800 . ?
C203 H20F 0.9800 . ?
C204 H20G 0.9800 . ?
C204 H20H 0.9800 . ?
C205 H20I 0.9700 . ?
C205 H20J 0.9700 . ?
C205 H20K 0.9700 . ?
C206 H20L 0.9700 . ?
C206 H20M 0.9700 . ?
C206 H20N 0.9700 . ?
C207 H20O 0.9700 . ?
C207 H20P 0.9700 . ?
C207 H20Q 0.9700 . ?
C301 C306 1.382(6) . ?
C301 C302 1.446(6) . ?
C301 C305 1.453(6) . ?
C302 C311 1.417(6) . ?
C302 C303 1.432(6) . ?
C303 C316 1.394(6) . ?
C303 C304 1.446(6) . ?
C304 C321 1.381(6) . ?
C304 C305 1.435(6) . ?
C305 C326 1.390(6) . ?
C306 C307 1.442(7) . ?
C306 C310 1.462(6) . ?
C307 C330 1.394(7) . ?
C307 C308 1.467(7) . ?
C308 C349 1.365(7) . ?
C308 C309 1.458(7) . ?
C309 C353 1.378(7) . ?
C309 C310 1.416(7) . ?
C310 C312 1.397(7) . ?
C311 C312 1.409(7) . ?
C311 C315 1.413(7) . ?
C312 C313 1.470(7) . ?
C313 C354 1.416(6) . ?
C313 C314 1.441(7) . ?
C314 C358 1.361(7) . ?
C314 C315 1.478(6) . ?
C315 C317 1.397(7) . ?
C316 C320 1.405(6) . ?
C316 C317 1.445(6) . ?
C317 C318 1.406(7) . ?
C318 C359 1.401(6) . ?
C318 C319 1.412(8) . ?
C319 C338 1.374(7) . ?
C319 C320 1.464(6) . ?
C320 C322 1.353(6) . ?
C321 C322 1.409(6) . ?
C321 C325 1.449(6) . ?
C322 C323 1.473(7) . ?
C323 C339 1.412(7) . ?
C323 C324 1.424(7) . ?
C324 C343 1.392(7) . ?
C324 C325 1.428(6) . ?
C325 C327 1.400(6) . ?
C326 C330 1.415(6) . ?
C326 C327 1.455(6) . ?
C327 C328 1.436(6) . ?
C328 C344 1.381(7) . ?
C328 C329 1.437(7) . ?
C329 C348 1.400(6) . ?
C329 C330 1.460(7) . ?
C331 C336 1.399(6) . ?
C331 C332 1.428(6) . ?
C331 C335 1.436(7) . ?
C332 C341 1.396(6) . ?
C332 C333 1.448(6) . ?
C333 C346 1.377(6) . ?
C333 C334 1.486(6) . ?
C334 C351 1.353(6) . ?
C334 C335 1.470(6) . ?
C335 C356 1.406(6) . ?
C336 C337 1.420(8) . ?
C336 C340 1.476(6) . ?
C337 C360 1.393(8) . ?
C337 C338 1.455(7) . ?
C338 C339 1.435(7) . ?
C339 C340 1.416(7) . ?
C340 C342 1.388(7) . ?
C341 C345 1.423(7) . ?
C341 C342 1.428(7) . ?
C342 C343 1.473(7) . ?
C343 C344 1.428(7) . ?
C344 C345 1.463(6) . ?
C345 C347 1.398(7) . ?
C346 C350 1.437(6) . ?
C346 C347 1.461(6) . ?
C347 C348 1.425(7) . ?
C348 C349 1.446(8) . ?
C349 C350 1.467(6) . ?
C350 C352 1.349(6) . ?
C351 C352 1.415(6) . ?
C351 C355 1.496(6) . ?
C352 C353 1.499(7) . ?
C353 C354 1.421(7) . ?
C354 C355 1.401(6) . ?
C355 C357 1.411(6) . ?
C356 C357 1.418(6) . ?
C356 C360 1.456(6) . ?
C357 C358 1.457(6) . ?
C358 C359 1.453(7) . ?
C359 C360 1.434(7) . ?
C401 C406 1.381(6) . ?
C401 C402 1.446(7) . ?
C401 C405 1.453(7) . ?
C402 C411 1.417(7) . ?
C402 C403 1.432(6) . ?
C403 C416 1.394(6) . ?
C403 C404 1.445(6) . ?
C404 C421 1.382(6) . ?
C404 C405 1.436(6) . ?
C405 C426 1.390(6) . ?
C406 C407 1.442(7) . ?
C406 C410 1.462(6) . ?
C407 C430 1.394(8) . ?
C407 C408 1.466(7) . ?
C408 C449 1.364(7) . ?
C408 C409 1.458(7) . ?
C409 C453 1.378(7) . ?
C409 C410 1.416(7) . ?
C410 C412 1.397(7) . ?
C411 C412 1.409(7) . ?
C411 C415 1.413(8) . ?
C412 C413 1.470(7) . ?
C413 C454 1.416(7) . ?
C413 C414 1.441(7) . ?
C414 C458 1.361(7) . ?
C414 C415 1.478(7) . ?
C415 C417 1.397(7) . ?
C416 C420 1.405(7) . ?
C416 C417 1.444(6) . ?
C417 C418 1.407(7) . ?
C418 C459 1.400(7) . ?
C418 C419 1.412(8) . ?
C419 C438 1.374(7) . ?
C419 C420 1.464(7) . ?
C420 C422 1.352(6) . ?
C421 C422 1.409(6) . ?
C421 C425 1.449(6) . ?
C422 C423 1.473(7) . ?
C423 C439 1.412(7) . ?
C423 C424 1.423(7) . ?
C424 C443 1.392(7) . ?
C424 C425 1.428(6) . ?
C425 C427 1.400(6) . ?
C426 C430 1.415(6) . ?
C426 C427 1.456(7) . ?
C427 C428 1.436(6) . ?
C428 C444 1.381(7) . ?
C428 C429 1.437(7) . ?
C429 C448 1.401(6) . ?
C429 C430 1.460(7) . ?
C431 C436 1.399(6) . ?
C431 C432 1.427(7) . ?
C431 C435 1.436(7) . ?
C432 C441 1.395(6) . ?
C432 C433 1.447(7) . ?
C433 C446 1.377(6) . ?
C433 C434 1.486(6) . ?
C434 C451 1.353(6) . ?
C434 C435 1.470(6) . ?
C435 C456 1.406(6) . ?
C436 C437 1.420(8) . ?
C436 C440 1.476(6) . ?
C437 C460 1.394(8) . ?
C437 C438 1.455(7) . ?
C438 C439 1.434(8) . ?
C439 C440 1.416(7) . ?
C440 C442 1.387(7) . ?
C441 C445 1.423(7) . ?
C441 C442 1.428(7) . ?
C442 C443 1.473(7) . ?
C443 C444 1.429(7) . ?
C444 C445 1.463(7) . ?
C445 C447 1.398(7) . ?
C446 C450 1.438(7) . ?
C446 C447 1.461(7) . ?
C447 C448 1.425(7) . ?
C448 C449 1.446(8) . ?
C449 C450 1.467(7) . ?
C450 C452 1.349(7) . ?
C451 C452 1.415(6) . ?
C451 C455 1.497(6) . ?
C452 C453 1.498(7) . ?
C453 C454 1.422(7) . ?
C454 C455 1.402(6) . ?
C455 C457 1.410(6) . ?
C456 C457 1.418(7) . ?
C456 C460 1.456(7) . ?
C457 C458 1.457(6) . ?
C458 C459 1.453(7) . ?
C459 C460 1.434(7) . ?
C11S C16S 1.369(5) . ?
C11S C12S 1.372(5) . ?
C11S H11S 0.9400 . ?
C12S C13S 1.340(6) . ?
C12S H12S 0.9400 . ?
C13S C14S 1.339(5) . ?
C13S H13S 0.9400 . ?
C14S C15S 1.354(5) . ?
C14S H14S 0.9400 . ?
C15S C16S 1.385(5) . ?
C15S H15S 0.9400 . ?
C16S C17S 1.431(5) . ?
C17S N1S 1.132(5) . ?
Cl1 C1S 1.714(5) . ?
Cl2 C2S 1.717(5) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9400 . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9400 . ?
C5S C6S 1.3900 . ?
C5S H5S 0.9400 . ?
C6S H6S 0.9400 . ?
Cl3 C21S 1.715(5) . ?
Cl4 C22S 1.718(5) . ?
C21S C22S 1.3900 . ?
C21S C26S 1.3900 . ?
C22S C23S 1.3900 . ?
C23S C24S 1.3900 . ?
C23S H23S 0.9400 . ?
C24S C25S 1.3900 . ?
C24S H24S 0.9400 . ?
C25S C26S 1.3900 . ?
C25S H25S 0.9400 . ?
C26S H26S 0.9400 . ?
Cl5 C31S 1.714(5) . ?
Cl6 C32S 1.717(5) . ?
C31S C32S 1.3900 . ?
C31S C36S 1.3900 . ?
C32S C33S 1.3900 . ?
C33S C34S 1.3900 . ?
C33S H33S 0.9400 . ?
C34S C35S 1.3900 . ?
C34S H34S 0.9400 . ?
C35S C36S 1.3900 . ?
C35S H35S 0.9400 . ?
C36S H36S 0.9400 . ?
Cl7 C41S 1.716(5) . ?
Cl8 C42S 1.717(5) . ?
C41S C42S 1.3900 . ?
C41S C46S 1.3900 . ?
C42S C43S 1.3900 . ?
C43S C44S 1.3900 . ?
C43S H43S 0.9400 . ?
C44S C45S 1.3900 . ?
C44S H44S 0.9400 . ?
C45S C46S 1.3900 . ?
C45S H45S 0.9400 . ?
C46S H46S 0.9400 . ?
